3-(1-ethyl-1H-imidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 466283
• Molecular Formular: C18H21F3N4O
• Molecular Mass: 366.3807496
• Monoisotopic Mass: 366.16674597
• SMILES: c1(C2CN(C(=O)Nc3c(C(F)(F)F)cccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-2-24-11-9-22-16(24)13-6-5-10-25(12-13)17(26)23-15-8-4-3-7-14(15)18(19,20)21/h3-4,7-9,11,13H,2,5-6,10,12H2,1H3,(H,23,26)
• InChIKey: XXBMMOIXTSXZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-imidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(1-ethylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.150995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5444877
• LogD (pH = 7.4): 3.1842418
• Log P: 3.2132995
• Molar Refractivity: 94.0478 cm^3
• Polarizability: 34.08406 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.82
• LOG S: -4.28
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4